1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-N-(1,3-thiazol-2-yl)pyrrolidine-3-carboxamide

C18H21N3O4S — CID 4882898

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-N-(1,3-thiazol-2-yl)pyrrolidine-3-carboxamide
SMILESCOc1ccc(CCN2CC(C(=O)Nc3nccs3)CC2=O)cc1OC
InChIInChI=1S/C18H21N3O4S/c1-24-14-4-3-12(9-15(14)25-2)5-7-21-11-13(10-16(21)22)17(23)20-18-19-6-8-26-18/h3-4,6,8-9,13H,5,7,10-11H2,1-2H3,(H,19,20,23)
InChIKeyZCKRLVVUCKZLNM-UHFFFAOYSA-N
MW375.45 g/mol
LogP2.19
Rot. Bonds7

About 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-N-(1,3-thiazol-2-yl)pyrrolidine-3-carboxamide

1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-N-(1,3-thiazol-2-yl)pyrrolidine-3-carboxamide (PubChem CID 4882898) has the molecular formula C18H21N3O4S and a molecular weight of 375.45 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-N-(1,3-thiazol-2-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-N-(1,3-thiazol-2-yl)pyrrolidine-3-carboxamide
PubChem CID4882898
Molecular FormulaC18H21N3O4S
Molecular Weight375.45 g/mol
Exact Mass375.13
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-N-(1,3-thiazol-2-yl)pyrrolidine-3-carboxamide
SMILESCOc1ccc(CCN2CC(C(=O)Nc3nccs3)CC2=O)cc1OC
InChIInChI=1S/C18H21N3O4S/c1-24-14-4-3-12(9-15(14)25-2)5-7-21-11-13(10-16(21)22)17(23)20-18-19-6-8-26-18/h3-4,6,8-9,13H,5,7,10-11H2,1-2H3,(H,19,20,23)
InChIKeyZCKRLVVUCKZLNM-UHFFFAOYSA-N
XLogP2.19
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(3,4-dimethoxyphenyl)-N-(thiazol-2-yl)propanamide
CID 2118575
3-(4-methoxyphenyl)-4-methyl-N-(1,3-thiazol-2-yl)pentanamide
CID 3707305
N-{[(Benzo[1,3]dioxol-5-ylmethyl)-carbamoyl]-methyl}-N-(tetrahydro-furan-2-ylmethyl)-N'-thiazol-2-yl-succinamide
CID 652542
2-(3,4-dimethoxyphenyl)-N-(1,3-thiazol-2-yl)acetamide
CID 648788
4-acetyl-5-(3,4-dimethoxyphenyl)-3-hydroxy-1-(1,3-thiazol-2-yl)-1,5-dihydro-2H-pyrrol-2-one
CID 660560
N-(4-Methoxy-benzyl)-N-[(4-methoxy-benzylcarbamoyl)-methyl]-N'-thiazol-2-yl-succinamide
CID 3205335
3,4-dimethoxy-N-[(2-oxopyrrolidin-1-yl)methyl]-N-(1,3-thiazol-2-yl)benzamide
CID 3243930
2-(3,4-diethoxyphenyl)-N-(1,3-thiazol-2-yl)acetamide
CID 730240
3-(3,4-dimethoxyphenyl)-N-(5-methyl-1,3-thiazol-2-yl)propanamide
CID 2445798
N-(1,3-thiazol-2-yl)-3-(3,4,5-trimethoxyphenyl)propanamide
CID 2666604
1-[5-(3,4-Dimethoxyphenyl)-1,3-thiazol-2-yl]piperidine-4-carboxamide
CID 46907678
N-[(4-Methoxy-benzylcarbamoyl)-methyl]-N-(2-methoxy-ethyl)-N'-thiazol-2-yl-succinamide
CID 644600

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-N-(1,3-thiazol-2-yl)pyrrolidine-3-carboxamide?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-N-(1,3-thiazol-2-yl)pyrrolidine-3-carboxamide (CID 4882898) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-N-(1,3-thiazol-2-yl)pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-N-(1,3-thiazol-2-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-N-(1,3-thiazol-2-yl)pyrrolidine-3-carboxamide is COc1ccc(CCN2CC(C(=O)Nc3nccs3)CC2=O)cc1OC.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-N-(1,3-thiazol-2-yl)pyrrolidine-3-carboxamide?
The InChIKey is ZCKRLVVUCKZLNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4S/c1-24-14-4-3-12(9-15(14)25-2)5-7-21-11-13(10-16(21)22)17(23)20-18-19-6-8-26-18/h3-4,6,8-9,13H,5,7,10-11H2,1-2H3,(H,19,20,23).
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-N-(1,3-thiazol-2-yl)pyrrolidine-3-carboxamide?
1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-N-(1,3-thiazol-2-yl)pyrrolidine-3-carboxamide has a molecular weight of 375.45 g/mol, XLogP of 2.19, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-N-(1,3-thiazol-2-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 4882898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).